Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 3186 | 3151 | 54 | A1 | 3097 | |||
2 | A1 | 3096 | 3062 | 47 | A1 | 3015 | |||
3 | A1 | 3084 | 3050 | 20 | A1 | 3030 | |||
4 | A1 | 3075 | 3041 | 26 | A1 | 3015 | |||
5 | A1 | 1676 | 1657 | 35 | A1 | 1622 | |||
6 | A1 | 1608 | 1590 | 20 | A1 | 1570 | |||
7 | A1 | 1349 | 1334 | -58 | A1 | 1392 | |||
8 | A1 | 1268 | 1254 | -60 | A1 | 1314 | |||
9 | A1 | 1219 | 1206 | 24 | A1 | 1182 | |||
10 | A1 | 1057 | 1045 | -38 | A1 | 1083 | |||
11 | A1 | 885 | 875 | -261 | A1 | 1136 | |||
12 | A1 | 384 | 379 | -14 | A1 | 393 | |||
13 | A1 | 160 | 158 | -9 | A1 | 167 | |||
14 | A2 | 996 | 985 | 7 | A2 | 978 | |||
15 | A2 | 939 | 929 | 9 | A2 | 920 | |||
16 | A2 | 875 | 865 | -18 | A2 | 883 | |||
17 | A2 | 714 | 706 | -3 | A2 | 709 | |||
18 | A2 | 320 | 317 | -14 | A2 | 331 | |||
19 | A2 | 171 | 169 | -95 | A2 | 264 | |||
20 | B1 | 982 | 971 | -19 | B1 | 990 | |||
21 | B1 | 880 | 870 | -40 | B1 | 910 | |||
22 | B1 | 821 | 812 | -6 | B1 | 818 | |||
23 | B1 | 587 | 580 | -9 | B1 | 589 | |||
24 | B1 | 110 | 108 | -250 | B1 | 358 | |||
25 | B2 | 3186 | 3151 | 51 | B2 | 3100 | |||
26 | B2 | 3085 | 3051 | -29 | B2 | 3080 | |||
27 | B2 | 3075 | 3041 | -9 | B2 | 3050 | |||
28 | B2 | 3070 | 3037 | -13 | B2 | 3050 | |||
29 | B2 | 1666 | 1648 | 36 | B2 | 1612 | |||
30 | B2 | 1417 | 1402 | -50 | B2 | 1452 | |||
31 | B2 | 1310 | 1295 | -60 | B2 | 1355 | |||
32 | B2 | 1225 | 1211 | -69 | B2 | 1280 | |||
33 | B2 | 1176 | 1163 | 15 | B2 | 1148 | |||
34 | B2 | 932 | 922 | -28 | B2 | 950 | |||
35 | B2 | 669 | 662 | 183 | B2 | 479 | |||
36 | B2 | 332 | 328 | 85 | B2 | 243 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.